CAS 18908-07-1 3-Methoxyphenyl isocyanate (HCID 87843)

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Basic information

CAS: 18908-07-1
Standard SMILES: COc1cccc(N=C=O)c1
InChIKey: NPOVTGVGOBJZPY-UHFFFAOYSA-N
Molecular formula: C8H7NO2
Average molar mass: 149.15 g/mol
Monoisotopic mass: 149.04767846

Names & identifiers

Preferred name: 3-Methoxyphenyl isocyanate
IUPAC: 1-isocyanato-3-methoxybenzene
English name: 3-METHOXYPHENYL ISOCYANATE
Molecular formula: C8H7NO2
Molecular weight: 149.15

Names & synonyms

3-Methoxyphenyl isocyanateBenzene, 1-isocyanato-3-methoxy-m-Methoxyphenyl isocyanateEINECS 242-658-3DTXSID7066437RefChem:94656DTXCID8035974242-658-3NPOVTGVGOBJZPY-UHFFFAOYSA-N18908-07-11-Isocyanato-3-methoxybenzeneMFCD00002019

Show more names

m-anisyl isocyanate3-Anisyl isocyanate.3-MethoxyphenylIsocyanate>1-isocyanato-3-methoxy-benzen3-Methoxyphenyl isocyanate 99%3-Methoxyphenyl isocyanate,99%3-Methoxyphenyl isocyanate, 99% 5GR

3-Methoxyphenylisocyanate1-isocyanato-3-methoxy-benzene3-methoxybenzenisocyanateIsocyanic Acid 3-Methoxyphenyl Esterm-methoxyphenylisocyanate3-methoxy phenylisocyanate3-methoxyphenyl-isocyanatem-Methyloxyphenyl isocyanate

Database identifiers

CAS: 18908-07-1
PubChem CID: 87843
DTXSID: DTXSID7066437
EC Number: 242-658-3
Nikkaji: J224.803D

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 38.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 163

Physicochemical properties

Boiling point: 94 · 94-95 °C10 mm Hg(lit.)
Density: 1.138 g/mL · 1.138 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.543(lit.)
Flash point: 205 °F · 205 °F
storage temp.: 0 · 0-10°C
form: Liquid
color: Clear colorless to slightly pink
Sensitive: Moisture Sensitive
BRN: 775986 · 775986
InChI: 1S/C8H7NO2/c1-11-8-4-2-3-7(5-8)9-6-10/h2-5H,1H3
InChIKey: NPOVTGVGOBJZPY-UHFFFAOYSA-N
SMILES: COc1cccc(c1)N=C=O
CAS DataBase Reference: 18908 · 18908-07-1(CAS DataBase Reference)
EPA Substance Registry System: 1 · Benzene, 1-isocyanato-3-methoxy- (18908-07-1)
UNSPSC Code: 12352100 · 12352100

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (95.7%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 2206 6.1/PG 3
hs_code: 29291090
risk_code: 20/21/22-36/37/38-42
Signal word: Danger
Symbol(GHS): GHS06,GHS07,GHS08
hazard_code: Xn
safety_code: 23-36/37/39-45
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
target organs: Respiratory system
Hazard statements: H301+H331-H302-H331-H302+H312+H332-H315-H319-H334-H335